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Molecule
16-Dehydropregnenolone
CAS: 1162-53-4 · C21H30O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1162-53-4
- Molecular Formula
- C21H30O2
- Molecular Mass
- 314.47 g/mol
Identifiers
CAS Registry Number
1162-53-4
SMILES
CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI Key
YLFRRPUBVUAHSR-RRPFGEQOSA-N
InChI
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1
Names and Synonyms
- 16-Dehydropregnenolone Systematic Name
- Pregna-5,16-dien-20-one, 3-hydroxy-, (3β)- Synonym
- Pregna-5,16-dien-20-one, 3β-hydroxy- Synonym
- (3β)-3-Hydroxypregna-5,16-dien-20-one Synonym
- 16-Dehydropregnenolone Synonym
- 3β-Hydroxypregna-5,16-dien-20-one Synonym
- Δ16-Pregnenolone Synonym
- 16-Dehydropregnolone Synonym
- 3β-Hydroxy-Δ5,16-pregnadien-20-one Synonym
- 3β-Hydroxy-20-oxopregna-5,16-diene Synonym
- Pregna-5,16-dien-3β-ol-20-one Synonym
- NSC 15467 Synonym
- Pregnadienolone Synonym
- (-)-Pregnadienolone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.47 g/mol | CAS Common Chemistry |
| 314.46900000000005 g/mol | RDKit | |
| 314.469 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YLFRRPUBVUAHSR-RRPFGEQOSA-N | CAS Common Chemistry |
| Melting Point | 212-214 °C | CAS Common Chemistry |
| Name | 16-Dehydropregnenolone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.435400000000004 | RDKit |
| 4.4354 | RDKit | |
| Molar Refractivity | 91.85680000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7619 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 314.2245802 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 314.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H30O2.
